N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide

C19H31IN4O3S — CID 174232029

IUPACN-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
SMILESCC1COCCN1c1cc(C[S@@](=O)(=NC(=O)C(C)(C)C)C(C)(C)C)nc(I)n1
InChIInChI=1S/C19H31IN4O3S/c1-13-11-27-9-8-24(13)15-10-14(21-17(20)22-15)12-28(26,19(5,6)7)23-16(25)18(2,3)4/h10,13H,8-9,11-12H2,1-7H3/t13?,28-/m0/s1
InChIKeyKPEOVRZDXAKQDA-PQZPXAOVSA-N
MW522.45 g/mol
LogP3.65
Rot. Bonds3

About N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide

N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide (PubChem CID 174232029) has the molecular formula C19H31IN4O3S and a molecular weight of 522.45 g/mol. Its IUPAC name is N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
PubChem CID174232029
Molecular FormulaC19H31IN4O3S
Molecular Weight522.45 g/mol
Exact Mass522.12
IUPAC NameN-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
SMILESCC1COCCN1c1cc(C[S@@](=O)(=NC(=O)C(C)(C)C)C(C)(C)C)nc(I)n1
InChIInChI=1S/C19H31IN4O3S/c1-13-11-27-9-8-24(13)15-10-14(21-17(20)22-15)12-28(26,19(5,6)7)23-16(25)18(2,3)4/h10,13H,8-9,11-12H2,1-7H3/t13?,28-/m0/s1
InChIKeyKPEOVRZDXAKQDA-PQZPXAOVSA-N
XLogP3.65
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 138966363
(2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium
CID 174237267
(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 89053604
1-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
(2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine
CID 68506449
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
4-[2-chloro-6-[[(S)-methylsulfinyl]methyl]pyrimidin-4-yl]-3-methylmorpholine
CID 88545272
(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
CID 88855465
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427793
2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
CID 141203733
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466

Frequently Asked Questions

What is the IUPAC name of N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The IUPAC name of N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide (CID 174232029) is N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The canonical SMILES for N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide is CC1COCCN1c1cc(C[S@@](=O)(=NC(=O)C(C)(C)C)C(C)(C)C)nc(I)n1.
What is the InChIKey of N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The InChIKey is KPEOVRZDXAKQDA-PQZPXAOVSA-N. The full InChI is InChI=1S/C19H31IN4O3S/c1-13-11-27-9-8-24(13)15-10-14(21-17(20)22-15)12-28(26,19(5,6)7)23-16(25)18(2,3)4/h10,13H,8-9,11-12H2,1-7H3/t13?,28-/m0/s1.
What are the key properties of N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide has a molecular weight of 522.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide is sourced from PubChem (CID 174232029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).